Messages by Thread
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[Rdkit-discuss] Senior Data Scientist - Hit Discovery at AstraZeneca (Cambridge, UK)
Sergio Martinez Cuesta
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[Rdkit-discuss] about making the molecules image
Yuzhi Xu
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[Rdkit-discuss] invalid core SMILES returned by RGroupDecompose
Giovanni Tricarico
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[Rdkit-discuss] Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules
Gianmarco Ghiandoni
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[Rdkit-discuss] Substructure matching misbehaving with bridged atoms?
James Wallace
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[Rdkit-discuss] 2023 RDKit UGM registration open
Greg Landrum
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[Rdkit-discuss] hash function used in the generation of morgan fingerprint
Wendong Wang
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[Rdkit-discuss] MolToMolBlock problem
Ling Chan
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[Rdkit-discuss] Inconsistent GETAWAY descriptors
J Sousa
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[Rdkit-discuss] "mol = Chem.MolFromMolFile(filename)" don't reach the except in a try-block
Rüdiger Lang
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[Rdkit-discuss] SMARTS: "NOT Hydrogen" wildcard?
Thomas
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[Rdkit-discuss] V2000/V3000 format inconsistency in RDKit
Gianmarco Ghiandoni
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[Rdkit-discuss] Embedding of molecules with incorrect stereochistry assignment
Gianmarco Ghiandoni
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[Rdkit-discuss] Changes in morgan fingerprint code?
Eric Jonas
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[Rdkit-discuss] Question about tautomer hash
Susan Leung
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[Rdkit-discuss] drawing aromatic rings
Игорь Владимирович Филиппов
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[Rdkit-discuss] Fingerprint visualization drawings
Ling Chan
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[Rdkit-discuss] Error: free(): double free detected in tcache 2 (going from pickles to mol)
Jarod Younker
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[Rdkit-discuss] SDMolSupplier chirality
Ling Chan
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[Rdkit-discuss] Adding hydrogen to conformations works srangely.
Khoroshyy Petro
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[Rdkit-discuss] new RDKit FAQ
Greg Landrum
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[Rdkit-discuss] CIPLabeler ranks
Juuso Lehtivarjo
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[Rdkit-discuss] Get original SMILES from molecule
Thomas
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[Rdkit-discuss] cairo/png problem
Thiessen, Paul (NIH/NLM/NCBI) [E] via Rdkit-discuss
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[Rdkit-discuss] use cases for weighted sampling of a compound library
Christopher Mayer-Bacon
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[Rdkit-discuss] Constrained conformer generation
Leon Sun
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[Rdkit-discuss] 6th Advanced in silico Drug Design workshop in Olomouc
Pavel Polishchuk
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[Rdkit-discuss] Constrained Conformer Generation Question
Robert Tristan Mercogliano
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[Rdkit-discuss] Question Regarding General SMARTS Query to Describe Reaction Sites for Reactants and Products
Kumar, Aditya
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[Rdkit-discuss] std::vector<boost::shared_ptr<RDKit::ROMol> > object (RxnSmarts)
Jarod Younker
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[Rdkit-discuss] Distinguishing bridgeheads from ring-fusions with SMARTS
Andreas Luttens
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[Rdkit-discuss] Cannot match reaction SMART with reactant
Alfredo Quevedo
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[Rdkit-discuss] [bug] ResonanceMolSupplier not working as expected
Eduardo Mayo
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[Rdkit-discuss] Accessing CXSMILES information in the rdchem.Mol object
Lauren Reid
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[Rdkit-discuss] Understanding and visualizing counts fingerprints using GetHashedMorganFingerprint
Brianna Greenstein
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[Rdkit-discuss] Issue with PandaTools Export to Excel
Stéphane Téletchéa
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[Rdkit-discuss] GIL Lock in BulkTanimotoSimilarity
David Cosgrove
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[Rdkit-discuss] Call for documentation writers
Téletchéa Stéphane
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[Rdkit-discuss] Enumerate Torsion angles
Rohit Modee
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[Rdkit-discuss] Edit 3D molecule
Rohit Modee
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[Rdkit-discuss] SMARTS definition for basic nitrogen
Axel Pahl
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[Rdkit-discuss] Generating a pdf file with a grid of molecules
Alfredo Quevedo
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[Rdkit-discuss] Multiprocessing data loading
Eduardo Mayo
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[Rdkit-discuss] Working with SDF from varying locales?
Rocco Moretti
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[Rdkit-discuss] reactions with benzene rings
Fernando Schimidt
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[Rdkit-discuss] Cheminf job opportunity at Remix Therapeutics - Cambridge, US
Sarah Sirin
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[Rdkit-discuss] Draw.MolToFile catch programm termination
Rüdiger Lang
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[Rdkit-discuss] problem matching SMART pattern
Alfredo Quevedo
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[Rdkit-discuss] PostDoc position in my group
Czodrowski, Prof. Dr. Paul
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[Rdkit-discuss] Using DrawAttachmentLine for bidentate ligands
Geoffrey Hutchison
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[Rdkit-discuss] RDKit in Google Colab
Eduardo Mayo
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[Rdkit-discuss] Suggestions on improving RDKIT
Sun, Peike via Rdkit-discuss
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[Rdkit-discuss] substructure query with aromatic query bond
Susan Leung
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[Rdkit-discuss] How to draw peptides and let the backbone atoms appear in the most extended form?
He, Amy
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Re: [Rdkit-discuss] About the original order algorithm of GetMorganFingerprintAsBitVect function
Yuzhi Xu
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[Rdkit-discuss] HasSubstructureMatch using query atom list with hydrogen
Susan Leung
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[Rdkit-discuss] Expected behaviour for rdkit.do_enhanced_stereo_sss in the postgres cartridge?
Susan Leung
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[Rdkit-discuss] Atom indexing with AssignBondOrdersFromTemplate
He, Amy
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[Rdkit-discuss] Associate Principal Bioinformatician/Data Scientist - Hit Discovery - AstraZeneca
Sergio Martinez Cuesta
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[Rdkit-discuss] CalcNumAtoms import error
Chris Swain via Rdkit-discuss
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[Rdkit-discuss] fragment 3D molecules with BRICS
Renato Freitas
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[Rdkit-discuss] molecular propierties from MolFile, multiprocessing and SDMolSupplier
Eduardo Mayo
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[Rdkit-discuss] Permutation of multiple enumeration
Carsten Bauer
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[Rdkit-discuss] Color bonds with value
Storer, Joey (J) via Rdkit-discuss